Information card for entry 1515875

Structure parameters

• Formula: C13 H18 O5
• Calculated formula: C13 H18 O5
• SMILES: O1O[C@](OO)(C[C@]1(CO)C)CCc1ccccc1.O1O[C@@](OO)(C[C@@]1(CO)C)CCc1ccccc1
• Title of publication: Synthesis and Reactivity of 1,2-Dioxolanes from β,γ-Epoxy Ketones.
• Authors of publication: Kandur, Wynne V.; Richert, Kathleen J.; Rieder, Curtis J.; Thomas, Andrew M.; Hu, Chunhua; Ziller, Joseph W.; Woerpel, K. A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2650 - 2653
• a: 6.107 ± 0.0004 Å
• b: 17.9729 ± 0.0011 Å
• c: 11.7273 ± 0.0007 Å
• α: 90°
• β: 93.8337 ± 0.0007°
• γ: 90°
• Cell volume: 1284.31 ± 0.14 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No